MMsINC Database Search


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MMsINC code: MMs03362608

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

OC(C(=O)\N=C/1\N(O)C=CC=C\1)(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N2O3/c1-15-6-10-17(11-7-15)21(25,18-12-8-16(2)9-13-18)20(24)22-19-5-3-4-14-23(19)26/h3-14,25-26H,1-2H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.452 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.25691	SlogP: 3.55064	Reactive groups: 0

Topological Properties
Globularity: 0.122937	Sterimol/B1: 2.10989	Sterimol/B2: 3.36828	Sterimol/B3: 4.14341
Sterimol/B4: 11.3947	Sterimol/L: 15.1426

Surface and Volume Properties
Accessible surface: 609.904	Positive charged surface: 336.413	Negative charged surface: 273.491	Volume: 337.25
Hydrophobic surface: 510.525	Hydrophilic surface: 99.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.